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BioLiP

PDB CCD ID: QXD
Number of entries in BioLiP: 5
Chemical formula: C29 H43 N8 O13 P S2
InChI: InChI=1S/C29H43N8O13PS2/c1-29(2,13-49-51(44,45)46)24(42)27(43)32-7-6-20(39)31-8-9-52-19(16-4-3-5-17(38)10-16)12-53(47,48)36-11-18-22(40)23(41)28(50-18)37-15-35-21-25(30)33-14-34-26(21)37/h3-5,10,14-15,18-19,22-24,28,36,38,40-42H,6-9,11-13H2,1-2H3,(H,31,39)(H,32,43)(H2,30,33,34)(H2,44,45,46)/t18-,19+,22-,23-,24+,28-/m1/s1
InChIKey: ADMPPCCGBBJHMD-XCYBABBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)c4cccc(c4)O)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(O)c4
ACDLabs 12.01C(C(=O)NCCC(NCCSC(CS(NCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)O)(=O)=O)c4cccc(c4)O)=O)(C(C)(C)COP(O)(O)=O)O
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)c4cccc(c4)O)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(O)c4
Name:5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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